ACROSORGANICS-ZINC04262207

MMsINC code: MMs00017322

• Type: Neutral
• Formula: C₂H₄BrNO
• SMILES: BrCC(=O)N
• InChI: InChI=1/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)

Potential Energy
Epot(MMFF94)=8.98606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.964 g/mol
• logS: -0.96263
• SlogP: -0.1334
• Reactive groups: 1

Topological Properties

• Globularity: 0.0816646
• Sterimol/B1: 2.11505
• Sterimol/B2: 2.37483
• Sterimol/B3: 2.37528
• Sterimol/B4: 3.81135
• Sterimol/L: 8.32194

Surface and Volume Properties

• Accessible surface: 239.8
• Positive charged surface: 109.948
• Negative charged surface: 129.852
• Volume: 86.375
• Hydrophobic surface: 42.2374
• Hydrophilic surface: 197.5626

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1